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PUBCHEM-ZINC06815463

 MMsINC code: MMs03866012
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1Nc2ncc(cc2CC1)\C=C\C(=O)N(Cc1c2c(n(c1)C)cccc2)C
InChI:   InChI=1/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -3.20365  SlogP: 3.75537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066205  Sterimol/B1: 2.45736  Sterimol/B2: 4.91906  Sterimol/B3: 5.99736
  Sterimol/B4: 6.16565  Sterimol/L: 18.8736 
 
 Surface and Volume Properties
  Accessible surface: 653.165  Positive charged surface: 440.853  Negative charged surface: 207.561  Volume: 364.625
  Hydrophobic surface: 515.125  Hydrophilic surface: 138.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.